3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol

• ChemBase编号: 44902
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: c1(c(ncc(c1)C#CCO)OC)OC
• Canonical SMILES: OCC#Cc1cnc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-6-8(4-3-5-12)7-11-10(9)14-2/h6-7,12H,5H2,1-2H3
• InChIKey: HGJYEILCQKBSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5,6-dimethoxypyridin-3-yl)prop-2-yn-1-ol
• 别名: 3-(5,6-Dimethoxypyridin-3-yl)prop-2-yn-1-ol; 3-(5,6-Dimethoxypyridin-3-yl)prop-2-yn-1-ol

登记号

• MDL号: MFCD12401638
• PubChem SID: 162049665
• PubChem CID: 46737839

理论计算性质

• Acid pKa: 14.085171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7411165
• LogD (pH = 7.4): 0.7411817
• Log P: 0.7411826
• 摩尔折射率: 49.5888 cm^3
• 极化性: 19.536024 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H11NO3

详细说明

Sigma Aldrich - ADE000640

Other Notes
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